N-[1-(1H-indol-3-yl)-4-methoxybutan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide

C22H29N5O2S — CID 135263287

IUPACN-[1-(1H-indol-3-yl)-4-methoxybutan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
SMILESCOCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(C)CC2)s1
InChIInChI=1S/C22H29N5O2S/c1-26-8-10-27(11-9-26)22-24-15-20(30-22)21(28)25-17(7-12-29-2)13-16-14-23-19-6-4-3-5-18(16)19/h3-6,14-15,17,23H,7-13H2,1-2H3,(H,25,28)
InChIKeyPVTFNEPWBMESNF-UHFFFAOYSA-N
MW427.57 g/mol
LogP2.75
Rot. Bonds8

About N-[1-(1H-indol-3-yl)-4-methoxybutan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide

N-[1-(1H-indol-3-yl)-4-methoxybutan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide (PubChem CID 135263287) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[1-(1H-indol-3-yl)-4-methoxybutan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(1H-indol-3-yl)-4-methoxybutan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
PubChem CID135263287
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC NameN-[1-(1H-indol-3-yl)-4-methoxybutan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
SMILESCOCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(C)CC2)s1
InChIInChI=1S/C22H29N5O2S/c1-26-8-10-27(11-9-26)22-24-15-20(30-22)21(28)25-17(7-12-29-2)13-16-14-23-19-6-4-3-5-18(16)19/h3-6,14-15,17,23H,7-13H2,1-2H3,(H,25,28)
InChIKeyPVTFNEPWBMESNF-UHFFFAOYSA-N
XLogP2.75
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-indol-3-yl)-4-methoxybutan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-(1H-indol-3-yl)-4-methoxybutan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide (CID 135263287) is N-[1-(1H-indol-3-yl)-4-methoxybutan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-(1H-indol-3-yl)-4-methoxybutan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-(1H-indol-3-yl)-4-methoxybutan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide is COCCC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(C)CC2)s1.
What is the InChIKey of N-[1-(1H-indol-3-yl)-4-methoxybutan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is PVTFNEPWBMESNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-26-8-10-27(11-9-26)22-24-15-20(30-22)21(28)25-17(7-12-29-2)13-16-14-23-19-6-4-3-5-18(16)19/h3-6,14-15,17,23H,7-13H2,1-2H3,(H,25,28).
What are the key properties of N-[1-(1H-indol-3-yl)-4-methoxybutan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
N-[1-(1H-indol-3-yl)-4-methoxybutan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 427.57 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-indol-3-yl)-4-methoxybutan-2-yl]-2-(4-methylpiperazin-1-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 135263287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).